New molecular modeling data show that the entropy of bcc iron exhibits no system-size anomalies, implying that it should be feasible to compute accurate free energies of this system using first-principles methods without requiring a prohibitively large number of atoms. Conclusions are based on ...
#include "code\controllers\subsystem\atoms.dm" #include "code\controllers\subsystem\augury.dm" #include "code\controllers\subsystem\autotransfer.dm" #include "code\controllers\subsystem\bccm.dm" #include "code\controllers\subsystem\blackbox.dm" #include "code\controllers\subsystem\callback.dm" #incl...
To be more specific, we created a penny-shaped vacuum space perpendicular to the z-direction at the center of the simulation box by displacing a group of atoms. To generate a sharp crack front, we applied trigonometric functions and relaxed the whole system using the applied empirical potential...
(AlN)20 sheet are a strong chemisorption, in this case, the B atoms-doped P(AL-N)20 sheet could catalysis or activate, suggesting the possibility of P(AL-N)20 as a metal-free catalyst, the total Mulliken charge on the ... JA Shlaka,AHA Nasria - 《Iop Conference》 被引量: 0发表...
bcc [-03EGNOPSVcegvwxW] [-Aas_option] [-Bexecutable_prefix] [-Ddefine] [-Uundef] [-Mc_mode] [-o outfile] [-ansi] [-Ccc1_option] [-Pcpp_option] [-Iinclude_dir] [-Lld_option] [-Ttmpdir] [-Qc386_option] [-ttext_segno] [ld_options] [infiles] 説明 User Commands bcc(1...
where the value of intrinsic strength σ0 was calculated to be 160 MPa using the rule of mixture[7]. For HEAs or MCAs, distinguishing between solute or solvent atoms was still difficult [19,31], making it hard to calculate the solid-solution strengthening. The Hall-Petch equation [32,33]...
～摘要 Ti—v基BCC相合金由于其较高的理论容量,在作为燃料电浊的供氢源以及高容 量Ni.MH电池的负极材料方面具有良好的应用前景。其近年来的发展虽然取得了一 定的进展,但在吸放氢及电化学性能方面仍存在许多问题。本文以提高Ti—V基BCC 相合金的气固相储氢容量和改善其电化学性能为目的,把研究合金从C14 Laye...
When the Swedish authorities caught up with him he told them he was just a hobbyist with an interest in “nuclear physics and particle physics” who wanted to see “if it’s possible to split atoms at home” — not for the electricity but rather “just for fun.” Now we’ve seen som...
S. Coherent displacement of atoms during ion irradiation. Nature 398, 49–51 (1999). 3. Lu, C. et al. Direct Observation of Defect Range and Evolution in Ion-Irradiated Single Crystalline Ni and Ni Binary Alloys. Sci. Rep. 6, 19994 (2016). 4. Zhang, Y. et al. Influence of ...
A common approach to tune the properties of crystalline solids is the process of doping; the introduction of interstitial atoms in a crystalline matrix with the purpose of changing the materials properties. The canonical example of this process is the addition of small amounts of carbon as an in...